N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride

C39H49Cl3N4 — CID 56951225

IUPACN'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride
SMILESCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl
InChIInChI=1S/C39H47ClN4.2ClH/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38;;/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44);2*1H/t27-,28+;;/m1../s1
InChIKeyGUFBKCFSLQOAHH-IMCKJZAHSA-N
MW680.21 g/mol
LogP11.41
Rot. Bonds12

About N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride

N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride (PubChem CID 56951225) has the molecular formula C39H49Cl3N4 and a molecular weight of 680.21 g/mol. Its IUPAC name is N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride
PubChem CID56951225
Molecular FormulaC39H49Cl3N4
Molecular Weight680.21 g/mol
Exact Mass678.30
IUPAC NameN'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride
SMILESCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl
InChIInChI=1S/C39H47ClN4.2ClH/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38;;/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44);2*1H/t27-,28+;;/m1../s1
InChIKeyGUFBKCFSLQOAHH-IMCKJZAHSA-N
XLogP11.41
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.21
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride with MolForge

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Related Compounds

N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 11490973
N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine
CID 134153008
N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
CID 135008389
(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine
CID 51040439
N'-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 67068837
6-chloro-N-decyl-1,2,3,4-tetrahydroacridin-9-amine
CID 71661697
6-chloro-N-hexyl-1,2,3,4-tetrahydroacridin-9-amine
CID 51040023
N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide
CID 164625440
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine;hydrochloride
CID 45265092
6-chloro-N-(6-deuteriohexyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 87257292
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride?
The IUPAC name of N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride (CID 56951225) is N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride.
What is the SMILES notation for N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride?
The canonical SMILES for N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride is CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl.
What is the InChIKey of N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride?
The InChIKey is GUFBKCFSLQOAHH-IMCKJZAHSA-N. The full InChI is InChI=1S/C39H47ClN4.2ClH/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38;;/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44);2*1H/t27-,28+;;/m1../s1.
What are the key properties of N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride?
N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride has a molecular weight of 680.21 g/mol, XLogP of 11.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride is sourced from PubChem (CID 56951225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).